ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate

C13H18N2O2 — CID 112578791

IUPACethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NC1CC1C
InChIInChI=1S/C13H18N2O2/c1-3-17-13(16)9-5-4-6-10(14)12(9)15-11-7-8(11)2/h4-6,8,11,15H,3,7,14H2,1-2H3
InChIKeyMRJQFHUYVYTFEW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds4

About ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate

ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate (PubChem CID 112578791) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
PubChem CID112578791
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NC1CC1C
InChIInChI=1S/C13H18N2O2/c1-3-17-13(16)9-5-4-6-10(14)12(9)15-11-7-8(11)2/h4-6,8,11,15H,3,7,14H2,1-2H3
InChIKeyMRJQFHUYVYTFEW-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411
ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
CID 114550835
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
CID 115935200
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate (CID 112578791) is ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate is CCOC(=O)c1cccc(N)c1NC1CC1C.
What is the InChIKey of ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
The InChIKey is MRJQFHUYVYTFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-17-13(16)9-5-4-6-10(14)12(9)15-11-7-8(11)2/h4-6,8,11,15H,3,7,14H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate is sourced from PubChem (CID 112578791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).